From Olefin Metathesis Catalyst to Alcohol Racemization Catalyst in One Step

Abstract

Aquest mateix article està publicat a l'edició alemanya d''Angewandte Chemie' (ISSN 0044-8249, EISSN 1521-3757), 2012, vol.124, núm. 4, p. 1066–1069. DOI http://dx.doi.org/10.1002/ange.201106915From olefin metathesis catalyst to alcohol racemization catalyst in one stepThe research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no. CP-FP 211468-2 EUMET. S.P.N. is a Royal Society Wolfson Research Merit Award holder. L.C. thanks BSC (QCM-2010-2-0020), and the HPC team of Enea for the use of the ENEA-GRID and the HPC facilities, and CRESCO, in Portici (Italy) for access to remarkable computational resources. A.P. thanks the Spanish MICINN for a Ramon y Cajal contract (RYC-2009-04170) and the European Commission for a Career Integration Grant (CIG09-GA-2011-293900

The activity of indenylidene derivatives in olefin metathesis catalysts

“…For complexes 3 – 6 , where the phenyl ring is ortho- substituted, there might be present steric repulsion with the NHCs, which might in turn facilitate the departure of the indenyl ligand [ 36 ]. Apart from reducing decomposition [ 37 – 38 ], this steric pressure should lead to faster rates for the initiation step of the metathesis reaction. This hypothesis will be examined computationally in order to assist catalyst design efforts.…”

8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)

“…(1-a) from the crystallographic data, resulting in a perfect agreement between the DFT structure and the X-ray structure (rmsd = 0.046 Å for distances and 1.38 for angles) 1 [106][107][108][109][110][111][112], validating the computational method [62]. (1-a) from the crystallographic data, resulting in a perfect agreement between the DFT structure and the X-ray structure (rmsd = 0.046 Å for distances and 1.38 for angles) 1 [106][107][108][109][110][111][112], validating the computational method [62].…”

In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co

“…Consequently, it has induced the need for catalysts based on cheaper and more abundant metals, such as the first-row transition metals, e.g., iron or cobalt [22], even though to date only in silico attempts have been found. This transition is required for the sustainability of the catalysts, which involves modern environment requirements, an optimization of the materials used and a reduction in toxic waste and costs [23] but, at the same time, improved efficiency [24][25][26]. As aforementioned, since experimental studies of these kinds of catalysts and their reactivity can be expensive, the use of computational tools has been gaining popularity in recent years [27,28].…”